tert-butyl (2S)-2-amino-3-carbamoylpropanoate

• ChemBase ID: 288402
• Molecular Formular: C8H16N2O3
• Molecular Mass: 188.22424
• Monoisotopic Mass: 188.11609238
• SMILES: N[C@@H](CC(=O)N)C(=O)OC(C)(C)C
• Canonical SMILES: N[C@H](C(=O)OC(C)(C)C)CC(=O)N
• InChI: InChI=1S/C8H16N2O3/c1-8(2,3)13-7(12)5(9)4-6(10)11/h5H,4,9H2,1-3H3,(H2,10,11)/t5-/m0/s1
• InChIKey: VLLGKVRQXXHELH-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-amino-3-carbamoylpropanoate
• IUPAC Traditional name: tert-butyl (2S)-2-amino-3-carbamoylpropanoate
• Synonyms: L-Asparagine tert-butyl ester

Database IDs

• CAS Number: 25456-86-4
• MDL Number: MFCD00190755
• PubChem SID: 180673933
• PubChem CID: 6995006

CALCULATED PROPERTIES

• Acid pKa: 16.35069
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.690525
• LogD (pH = 7.4): -0.8609091
• Log P: -0.82761216
• Molar Refractivity: 46.9296 cm^3
• Polarizability: 19.016645 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%